4-{4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}phenol

• ChemBase编号: 490408
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: [C@H]12[C@H]([C@@H]1CN(C)C)CN(C2)C(=O)c1ccc(c2ccc(cc2)O)cc1
• Canonical SMILES: CN(C[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1ccc(cc1)c1ccc(cc1)O)C
• InChI: InChI=1S/C21H24N2O2/c1-22(2)11-18-19-12-23(13-20(18)19)21(25)16-5-3-14(4-6-16)15-7-9-17(24)10-8-15/h3-10,18-20,24H,11-13H2,1-2H3/t18-,19-,20+
• InChIKey: XLEADGCMYRAIRH-OWZKRDHZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}phenol
• IUPAC传统名: 4-{4-[(1R,5S,6S)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]phenyl}phenol
• 别名: 4'-({(1R*,5S*,6r)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)biphenyl-4-ol

理论计算性质

JChem

• Acid pKa: 10.011431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9089247
• LogD (pH = 7.4): 0.3648732
• Log P: 1.9714133
• 摩尔折射率: 100.255 cm^3
• 极化性: 39.539326 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.11
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4